9NZM

Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GMPPNP and Covalently Bound to an Adduct of {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2Z)-2-fluoro-3-(pyridin-2-yl)prop-2-enoyl]piperazin-2-yl}acetonitrile

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Isoform 2B of GTPase KRas	polymer	172	19480.9	2	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, F (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
3	D, G (A, B)	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(3R)-3-fluoro-3-(pyridin-2-yl)propanoyl]piperazin-2-yl}acetonitrile	non-polymer		683.2	2	Chemie (A1B7P)
4	E, H, I (A, B)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG) PubChem (888)
5	J, K (A, B)	water	water		18.0	186	Chemie (HOH)

Sequence modifications

A, B: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Gly -2	-	expression tag
Ala -1	-	expression tag
Gly 0	-	expression tag
Cys 12	Gly 12	engineered mutation
Ser 51	Cys 51	engineered mutation
Leu 80	Cys 80	engineered mutation
Ser 118	Cys 118	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	38961.8
Non-Polymers*	Number of molecules	7
	Total formula weight	2483.7
All*	Total formula weight	41445.6

*Water molecules are not included.